1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-(propoxymethyl)pyrrolidine

• ChemBase编号: 481973
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(c2c(nc(n1)C(C)C)n(nc2)C)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C17H27N5O/c1-5-8-23-11-13-6-7-22(10-13)17-14-9-18-21(4)16(14)19-15(20-17)12(2)3/h9,12-13H,5-8,10-11H2,1-4H3
• InChIKey: SRKIOWXSSHABTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-(propoxymethyl)pyrrolidine
• IUPAC传统名: 1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3-(propoxymethyl)pyrrolidine
• 别名: 6-isopropyl-1-methyl-4-[3-(propoxymethyl)-1-pyrrolidinyl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1715498
• LogD (pH = 7.4): 3.1716428
• Log P: 3.171644
• 摩尔折射率: 104.3402 cm^3
• 极化性: 35.23095 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.52
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6